Pterosin Z

Details

• Internal ID: e952c0b7-51a2-4f7c-a749-55210cc8f677
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
• SMILES (Canonical): CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C
• SMILES (Isomeric): CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C
• InChI: InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3
• InChI Key: YKQBHPHKXJKKAB-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 34169-69-2
• HQ 2; Hypolepin B
• 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
• 2,3-Dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
• 1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
• PterosinZ
• 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1-indanone
• CHEMBL567819
• SCHEMBL1742692
• DTXSID30955711
• AKOS032948846
• 6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9679	96.79%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6238	62.38%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.7914	79.14%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6314	63.14%
BSEP inhibitior	-	0.8053	80.53%
P-glycoprotein inhibitior	-	0.9201	92.01%
P-glycoprotein substrate	-	0.8375	83.75%
CYP3A4 substrate	-	0.5290	52.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7887	78.87%
CYP3A4 inhibition	-	0.8561	85.61%
CYP2C9 inhibition	-	0.8562	85.62%
CYP2C19 inhibition	-	0.8759	87.59%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	+	0.6514	65.14%
CYP2C8 inhibition	-	0.8848	88.48%
CYP inhibitory promiscuity	-	0.9196	91.96%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6559	65.59%
Eye corrosion	-	0.9740	97.40%
Eye irritation	+	0.9754	97.54%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5849	58.49%
Micronuclear	-	0.9341	93.41%
Hepatotoxicity	-	0.5593	55.93%
skin sensitisation	+	0.6033	60.33%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5813	58.13%
Acute Oral Toxicity (c)	III	0.7468	74.68%
Estrogen receptor binding	-	0.7812	78.12%
Androgen receptor binding	-	0.4927	49.27%
Thyroid receptor binding	-	0.6014	60.14%
Glucocorticoid receptor binding	-	0.6369	63.69%
Aromatase binding	-	0.8478	84.78%
PPAR gamma	-	0.6643	66.43%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7442	74.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.46%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.17%	96.95%
CHEMBL4208	P20618	Proteasome component C5	87.34%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.88%	96.09%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.20%	80.00%
CHEMBL3401	O75469	Pregnane X receptor	81.41%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.85%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.39%	89.00%

Plants that contains it

• Artemisia lactiflora
• Attalea phalerata
• Catalpa ovata
• Cibotium barometz
• Citrus medica
• Commelina communis
• Crepidiastrum sonchifolium
• Dipsacus inermis
• Duguetia calycina
• Garcinia pyrifera
• Greenwayodendron oliveri
• Hypolepis punctata
• Jacaranda mimosifolia
• Microlepia substrigosa
• Ophryosporus floribundus
• Payena lucida
• Phalaris canariensis
• Philotheca spicata
• Pityrogramma calomelanos
• Plumbagella micrantha
• Pteridium aquilinum
• Quassia indica
• Rivina humilis

Cross-Links

• PubChem: 134977
• NPASS: NPC112903
• ChEMBL: CHEMBL567819
• LOTUS: LTS0098258
• wikiData: Q72503246